(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid

C13H16O4 — CID 20534154

IUPAC(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1cc(/C=C/C(=O)O)ccc1OC
InChIInChI=1S/C13H16O4/c1-3-8-17-12-9-10(5-7-13(14)15)4-6-11(12)16-2/h4-7,9H,3,8H2,1-2H3,(H,14,15)/b7-5+
InChIKeyQQYITMPFOSACLW-FNORWQNLSA-N
MW236.27 g/mol
LogP2.58
Rot. Bonds6

About (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid

(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid (PubChem CID 20534154) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
PubChem CID20534154
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1cc(/C=C/C(=O)O)ccc1OC
InChIInChI=1S/C13H16O4/c1-3-8-17-12-9-10(5-7-13(14)15)4-6-11(12)16-2/h4-7,9H,3,8H2,1-2H3,(H,14,15)/b7-5+
InChIKeyQQYITMPFOSACLW-FNORWQNLSA-N
XLogP2.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid
CID 82161364
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid (CID 20534154) is (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid is CCCOc1cc(/C=C/C(=O)O)ccc1OC.
What is the InChIKey of (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid?
The InChIKey is QQYITMPFOSACLW-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-8-17-12-9-10(5-7-13(14)15)4-6-11(12)16-2/h4-7,9H,3,8H2,1-2H3,(H,14,15)/b7-5+.
What are the key properties of (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid?
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 20534154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).